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Pacific Northwest National Laboratory: Grand Challenge Project Complex Enzymatic Reactions More… |
- Modellierung von Host: Guest Wechselwirkungen
- contributions to our software package CESIP (cellular simulation package) that has an object-oriented-design in C++ Gorba, C. and Helms, V. (2003).
- for theoretical chemists/physicists: improvements of our Q-HOP molecular dynamics method in biomolecules Lill, M. A., Hutter, M. C., and Helms V. (2000), Lill, M. A. and Helms, V. (2001), Lill, M. A. and Helms, V. (2001), Lill, M. A. and Helms, V. (2001), de Groot, B. L., Frigato, T., Helms, V. and Grubmüller, H. (2003).
- applications of Q-HOP technology with NWChem package
- protein-protein docking applications using the BALL software package
- ab initio pair potential for residue-residue interactions
- implementation and testing of this potential for protein-protein docking and brownian dynamics simulations
- phosphate transfer reactions catalyzed by kinases Hutter, M. C. and Helms, V. (1999), Hutter, M. C. and Helms, V. (2000), Hutter, M. C. and Helms, V. (2002)
Almost all of these projects are areas for future Bachelor-, Master- and Diploma theses.